3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate

C23H20F3N3O5 — CID 68994120

IUPAC3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate
SMILESCOC(=O)C(CNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C23H20F3N3O5/c1-33-21(31)17(22(32)34-14-15-8-4-2-5-9-15)12-27-20(30)18-13-29(16-10-6-3-7-11-16)28-19(18)23(24,25)26/h2-11,13,17H,12,14H2,1H3,(H,27,30)
InChIKeyPVAIITOVFZUZEU-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.15
Rot. Bonds8

About 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate

3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate (PubChem CID 68994120) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate
PubChem CID68994120
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate
SMILESCOC(=O)C(CNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C23H20F3N3O5/c1-33-21(31)17(22(32)34-14-15-8-4-2-5-9-15)12-27-20(30)18-13-29(16-10-6-3-7-11-16)28-19(18)23(24,25)26/h2-11,13,17H,12,14H2,1H3,(H,27,30)
InChIKeyPVAIITOVFZUZEU-UHFFFAOYSA-N
XLogP3.15
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate (CID 68994120) is 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate is COC(=O)C(CNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate?
The InChIKey is PVAIITOVFZUZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-33-21(31)17(22(32)34-14-15-8-4-2-5-9-15)12-27-20(30)18-13-29(16-10-6-3-7-11-16)28-19(18)23(24,25)26/h2-11,13,17H,12,14H2,1H3,(H,27,30).
What are the key properties of 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate?
3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate has a molecular weight of 475.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate is sourced from PubChem (CID 68994120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).